Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Engineering
Searching For Stable SiNCN Clusters: Combination Of Stochastic Potential Surface Search And Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations, Xiaofeng F. Duan, Lingyu Huang, Larry W. Burggraf
Searching For Stable SiNCN Clusters: Combination Of Stochastic Potential Surface Search And Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations, Xiaofeng F. Duan, Lingyu Huang, Larry W. Burggraf
Faculty Publications
To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA). We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to …